OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0 #383

ntBre · 2024-09-18T15:00:55Z

This is the benchmarking counterpart to #378. It uses essentially the same input script except for a new SMILES file and using the long description from the README in the dataset itself.

New Submission Checklist

Created a new folder in the submissions directory containing the dataset
Added README.md describing the dataset see here for examples
All files used to produce the dataset are included with a description
Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
QCSubmit validation passed
Made a new dataset entry in the mapping table in repository README.md
Ready to submit!

openff-dangerbot · 2024-09-18T15:03:03Z

QCSubmit Validation Report

	submissions/2024-09-13-OpenFF-Sulfur-Optimization-Benchmarking-Coverage-Supplement-v1.0/dataset.json.bz2
Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	OptimizationDataset
Elements	S ,P ,Cl ,C ,N ,O ,H ,Br ,F
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-09-13-OpenFF-Sulfur-Optimization-Benchmarking-Coverage-Supplement-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	🔥
Valid SCF Properties	🔥
Full Basis Coverage	🔥

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.4
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

lilyminium

LGTM thanks @ntBre!

openff-dangerbot · 2024-09-23T19:38:06Z

Lifecycle - QCSubmit Submission Report : SUCCESS


Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-23 19:38 UTC

Response from public QCArchive:

None

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

openff-dangerbot · 2024-09-23T19:38:08Z

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot · 2024-09-23T19:45:43Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-23 19:45 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	48	0	271	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

openff-dangerbot · 2024-09-24T04:16:29Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-24 04:16 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	140	9	56	114	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpzhg3rgp9'


ids :
{138432104}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpz_t03k9n'


ids :
{138432109}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpyp8agxfj'


ids :
{138432073}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpyigy1hff'


ids :
{138432121}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpy11qvg98'


ids :
{138432213}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpxlwqfyag'


ids :
{138432078}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpxf6hjtcs'


ids :
{138432129}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpx7flkn7o'


ids :
{138432150}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpwt6016j8'


ids :
{138432209}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpwme9g8e2'


ids :
{138432119}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpwd6j_czy'


ids :
{138432189}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpw1w2ucl8'


ids :
{138432196}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpvfqjvzcj'


ids :
{138432110}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpvauj1z46'


ids :
{138432214}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpv_gbjwh0'


ids :
{138432103}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpv846je49'


ids :
{138432114}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpv1vmi9_b'


ids :
{138432174}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpubxmbb_7'


ids :
{138432113}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpuaz66skc'


ids :
{138432148}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpu_fta8fn'


ids :
{138432142}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmptylkr06j'


ids :
{138432111}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmptmt_qooo'


ids :
{138432102}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmptmr1yi6e'


ids :
{138432180}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpt8q_ejc7'


ids :
{138432175}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpt3nvy79v'


ids :
{138432138}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpsy6a1diw'


ids :
{138432200}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpsxj44epf'


ids :
{138432074}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpsvjbi8s2'


ids :
{138432112}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpsi542qre'


ids :
{138432165}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app

--- Too many errors; truncated here ---

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

openff-dangerbot · 2024-09-24T12:03:42Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-24 12:03 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	222	19	78	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

openff-dangerbot · 2024-09-24T21:45:27Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-24 21:45 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	253	6	60	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

openff-dangerbot · 2024-09-25T12:04:51Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-25 12:04 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	260	0	59	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

openff-dangerbot · 2024-09-26T12:03:56Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-26 12:03 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	317	2	0	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

openff-dangerbot · 2024-09-26T20:07:50Z

Current status - Archived/Complete

Consider manually moving this.

openff-dangerbot · 2024-09-26T20:07:51Z

Lifecycle - Archived/Complete


Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-26 20:07 UTC

Dataset Complete!

openff-dangerbot · 2024-09-26T23:54:06Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-26 23:54 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	319	0	0	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.3
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.03.5

openff-dangerbot · 2024-09-26T23:54:07Z

Current status - Archived/Complete

Consider manually moving this.

openff-dangerbot · 2024-09-26T23:54:09Z

Lifecycle - Archived/Complete


Dataset Name	OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-09-26 23:54 UTC

Dataset Complete!

ntBre added 5 commits September 18, 2024 10:46

initial files

1884b05

copy files from training split

7de53b1

update smi path, use Submission directly, use full description in ds

f26a72c

generate dataset, update local readme

779f13b

update main readme

3f6fb4a

ntBre requested a review from lilyminium September 18, 2024 15:00

lilyminium approved these changes Sep 19, 2024

View reviewed changes

lilyminium added compute-openff tracking labels Sep 19, 2024

lilyminium merged commit 1f3842b into master Sep 19, 2024

lilyminium deleted the sulfur-bench-coverage branch September 19, 2024 09:04

openff-dangerbot added the scientific-review label Sep 23, 2024

j-wags mentioned this pull request Sep 23, 2024

OpenFF Sulfur Hessian Training Coverage Supplement v1.0 #384

Merged

9 tasks

ntBre removed the scientific-review label Sep 23, 2024

openff-dangerbot added the complete label Sep 27, 2024

j-wags removed the tracking label Nov 5, 2024

OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0 #383

OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0 #383

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ntBre commented Sep 18, 2024 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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New Submission Checklist

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openff-dangerbot commented Sep 18, 2024

QCSubmit Validation Report

QC Specification Report

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openff-dangerbot commented Sep 23, 2024

Lifecycle - QCSubmit Submission Report : SUCCESS

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openff-dangerbot commented Sep 23, 2024

Current status - Error Cycling

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openff-dangerbot commented Sep 23, 2024

Lifecycle - Error Cycling Report

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

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openff-dangerbot commented Sep 24, 2024

Lifecycle - Error Cycling Report

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Uh oh!

openff-dangerbot commented Sep 24, 2024

Lifecycle - Error Cycling Report

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Uh oh!

openff-dangerbot commented Sep 24, 2024

Lifecycle - Error Cycling Report

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Uh oh!

openff-dangerbot commented Sep 25, 2024

Lifecycle - Error Cycling Report

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Uh oh!

openff-dangerbot commented Sep 26, 2024

Lifecycle - Error Cycling Report

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Uh oh!

openff-dangerbot commented Sep 26, 2024

Current status - Archived/Complete

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openff-dangerbot commented Sep 26, 2024

Lifecycle - Archived/Complete

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openff-dangerbot commented Sep 26, 2024

Lifecycle - Error Cycling Report

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Uh oh!

openff-dangerbot commented Sep 26, 2024

Current status - Archived/Complete

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openff-dangerbot commented Sep 26, 2024

Lifecycle - Archived/Complete

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ntBre commented Sep 18, 2024 •

edited

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`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks: